X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40023.pdb;h=3acfe0afa5d200c609c701b39ab093c142ed00af;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hp=bbb4fa16d1429ce81dfee30b7cf8cc2c14735707;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb index bbb4fa1..3acfe0a 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb @@ -1,42 +1,42 @@ -REMARK GM 23 e 1729712 m 6621 ENERGY -1.81571E+02 +REMARK GM 23 e 1213527 m 4823 ENERGY -1.77735E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.361 0.488 0.400 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.841 -5.699 0.288 0.000 -ATOM 5 CA TYR 3 1.600 -4.079 -2.897 0.000 -ATOM 6 CB TYR 3 0.828 -1.719 -2.935 0.000 -ATOM 7 CA ILE 4 4.248 -3.132 -5.453 0.000 -ATOM 8 CB ILE 4 4.463 -1.466 -6.027 0.000 -ATOM 9 CA GLN 5 6.803 -5.457 -3.869 0.000 -ATOM 10 CB GLN 5 7.372 -3.919 -2.343 0.000 -ATOM 11 CA TRP 6 4.166 -8.159 -3.436 0.000 -ATOM 12 CB TRP 6 2.955 -10.243 -2.449 0.000 -ATOM 13 CA LEU 7 2.824 -7.571 -6.942 0.000 -ATOM 14 CB LEU 7 1.159 -6.980 -6.144 0.000 -ATOM 15 CA LYS 8 6.342 -7.430 -8.374 0.000 -ATOM 16 CB LYS 8 6.876 -4.955 -8.585 0.000 -ATOM 17 CA ASP 9 7.356 -10.667 -6.662 0.000 -ATOM 18 CB ASP 9 6.729 -10.797 -5.077 0.000 -ATOM 19 CA GLY 10 4.886 -12.735 -8.677 0.000 -ATOM 20 CA GLY 11 1.163 -12.413 -7.985 0.000 -ATOM 21 CA PRO 12 -0.472 -12.748 -4.572 0.000 -ATOM 22 CB PRO 12 -0.985 -11.506 -4.505 0.000 -ATOM 23 CA SER 13 0.518 -16.402 -4.241 0.000 -ATOM 24 CB SER 13 0.594 -16.998 -5.222 0.000 -ATOM 25 CA SER 14 4.215 -15.607 -3.867 0.000 -ATOM 26 CB SER 14 4.337 -14.464 -3.907 0.000 -ATOM 27 CA GLY 15 6.187 -16.186 -0.670 0.000 -ATOM 28 CA ARG 16 5.163 -12.899 0.939 0.000 -ATOM 29 CB ARG 16 6.207 -10.414 -0.423 0.000 -ATOM 30 CA PRO 17 1.787 -11.988 2.426 0.000 -ATOM 31 CB PRO 17 2.545 -11.026 2.981 0.000 -ATOM 32 CA PRO 18 -1.109 -11.274 0.071 0.000 -ATOM 33 CB PRO 18 -1.716 -12.189 0.848 0.000 -ATOM 34 CA PRO 19 -2.222 -7.662 -0.319 0.000 -ATOM 35 CB PRO 19 -1.065 -7.505 -0.987 0.000 -ATOM 36 CA SER 20 -5.903 -8.545 0.016 0.000 -ATOM 37 CB SER 20 -6.220 -9.517 -0.511 0.000 +ATOM 2 CB ASN 1 4.371 0.285 1.558 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.967 -5.730 0.003 0.000 +ATOM 5 CA TYR 3 1.507 -4.080 -2.817 0.000 +ATOM 6 CB TYR 3 0.632 -1.763 -2.622 0.000 +ATOM 7 CA ILE 4 4.093 -3.201 -5.459 0.000 +ATOM 8 CB ILE 4 4.368 -1.546 -6.042 0.000 +ATOM 9 CA GLN 5 6.609 -5.634 -3.978 0.000 +ATOM 10 CB GLN 5 7.400 -4.145 -2.503 0.000 +ATOM 11 CA TRP 6 3.903 -8.267 -3.549 0.000 +ATOM 12 CB TRP 6 3.303 -10.791 -3.311 0.000 +ATOM 13 CA LEU 7 2.469 -7.497 -6.983 0.000 +ATOM 14 CB LEU 7 0.824 -6.834 -6.200 0.000 +ATOM 15 CA LYS 8 5.903 -7.801 -8.582 0.000 +ATOM 16 CB LYS 8 6.378 -5.331 -8.942 0.000 +ATOM 17 CA ASP 9 6.683 -11.008 -6.699 0.000 +ATOM 18 CB ASP 9 6.770 -11.941 -5.270 0.000 +ATOM 19 CA GLY 10 4.288 -13.064 -8.815 0.000 +ATOM 20 CA GLY 11 1.281 -12.393 -6.591 0.000 +ATOM 21 CA PRO 12 -2.461 -12.078 -7.172 0.000 +ATOM 22 CB PRO 12 -2.482 -11.099 -6.250 0.000 +ATOM 23 CA SER 13 -1.942 -9.736 -10.119 0.000 +ATOM 24 CB SER 13 -1.053 -9.017 -9.995 0.000 +ATOM 25 CA SER 14 -0.169 -12.414 -12.151 0.000 +ATOM 26 CB SER 14 0.868 -12.737 -11.773 0.000 +ATOM 27 CA GLY 15 -2.249 -15.220 -10.654 0.000 +ATOM 28 CA ARG 16 -5.583 -13.623 -11.535 0.000 +ATOM 29 CB ARG 16 -5.194 -10.773 -12.453 0.000 +ATOM 30 CA PRO 17 -6.376 -13.282 -15.235 0.000 +ATOM 31 CB PRO 17 -7.620 -13.374 -14.733 0.000 +ATOM 32 CA PRO 18 -4.658 -10.486 -17.151 0.000 +ATOM 33 CB PRO 18 -4.142 -11.537 -17.813 0.000 +ATOM 34 CA PRO 19 -6.768 -7.508 -18.211 0.000 +ATOM 35 CB PRO 19 -6.100 -6.792 -17.288 0.000 +ATOM 36 CA SER 20 -5.144 -7.319 -21.641 0.000 +ATOM 37 CB SER 20 -4.007 -7.488 -21.658 0.000 TER CONECT 1 3 2 CONECT 3 5 4